meptyl-dinocap_CONF1042_gas

Title:	meptyl-dinocap_CONF1042_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422241
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF1042_gas
O	-0.914437	1.367702	0.767754
O	0.296940	3.663036	0.211878
O	1.337198	3.451944	-1.648652
O	4.146937	-1.939090	-0.673187
O	4.677566	-0.058078	-1.548237
O	-0.148318	1.783257	2.837430
N	0.911560	3.025749	-0.604889
N	3.934135	-0.782178	-0.936465
C	-0.371172	-1.392516	1.446957
C	-0.758985	-2.624709	0.622370
C	-1.453588	-2.299683	-0.692911
C	-1.881368	-3.546321	-1.456975
C	0.577088	-0.493446	0.686701
C	-2.578442	-3.235054	-2.774551
C	0.235278	-1.784490	2.794809
C	-3.003530	-4.482444	-3.539195
C	0.286135	0.841519	0.412618
C	1.789314	-1.001536	0.239105
C	1.191988	1.622518	-0.306790
C	2.668998	-0.210791	-0.475336
C	2.381160	1.104956	-0.776846
C	-3.695055	-4.164165	-4.856678
C	-1.017572	1.898092	2.026545
C	-2.317833	2.553334	2.191365
C	-2.656375	3.095141	3.360099
C	-3.939883	3.790735	3.632628
H	-1.293226	-0.842830	1.645045
H	-1.420044	-3.242651	1.237956
H	0.125150	-3.243282	0.431664
H	-0.792707	-1.699352	-1.326448
H	-2.329850	-1.672936	-0.494899
H	-2.545684	-4.148909	-0.828136
H	-1.003263	-4.171857	-1.650382
H	-3.457354	-2.609888	-2.582900
H	-1.914553	-2.632738	-3.404039
H	-0.474185	-2.382331	3.368003
H	1.140103	-2.381837	2.670395
H	0.490026	-0.904355	3.383026
H	-2.125720	-5.107751	-3.727952
H	-3.669561	-5.082287	-2.911538
H	2.048934	-2.030402	0.446547
H	3.063907	1.713769	-1.351129
H	-3.993332	-5.071319	-5.382359
H	-4.593480	-3.565605	-4.697806
H	-3.039785	-3.599491	-5.521752
H	-2.981202	2.590939	1.336186
H	-1.948699	3.034624	4.181059
H	-3.754662	4.819384	3.947895
H	-4.595023	3.811479	2.763623
H	-4.471374	3.307495	4.454810

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C17	1.358073
O1	C23	1.369856
O2	N7	1.204575
O3	N7	1.205094
O4	N8	1.205423
O5	N8	1.204689
O6	C23	1.194288
N7	C19	1.461698
N8	C20	1.462770
C9	C13	1.511791
C9	C10	1.532528
C9	C15	1.529095
C9	H27	1.091594
C10	H29	1.095763
C10	H28	1.094439
C10	C11	1.522524
C11	H31	1.095379
C11	C12	1.523449
C11	H30	1.094774
C12	H33	1.095340
C12	H32	1.095384
C12	C14	1.522763
C13	C17	1.393523
C13	C18	1.388521
C14	H34	1.095467
C14	H35	1.095348
C14	C16	1.523602
C15	H38	1.088822
C15	H37	1.091334
C15	H36	1.090552
C16	H39	1.094161
C16	C22	1.521601
C16	H40	1.094240
C17	C19	1.395735
C18	H41	1.081203
C18	C20	1.381864
C19	C21	1.379476
C20	C21	1.380199
C21	H42	1.080092
C22	H45	1.091127
C22	H44	1.091184
C22	H43	1.090063
C23	C24	1.465328
C24	H46	1.082961
C24	C25	1.331955
C25	H47	1.085561
C25	C26	1.485098
C26	H49	1.088489
C26	H48	1.091705
C26	H50	1.091781

Total SCF energy

	Value	Units
Total Energy	-1261.16092070	Eh
Nuclear Repulsion	2391.05888284	Eh
Electronic Energy	-3652.21980353	Eh
One Electron Energy	-6469.27559458	Eh
Two Electron Energy	2817.05579105	Eh
Potential Energy	-2517.20502003	Eh
Kinetic Energy	1256.04409933	Eh
Virial Ratio	2.00407376
Dispersion correction	-0.023554509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.65536	38.30452	-2.35084
y	-33.07142	32.46935	-0.60207
z	-4.01955	5.08020	1.06065
μ [Debye]			6.73164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1609207	Eh
Final Single Point Energy	-1261.18447521
Nuclear Repulsion	2391.05888284	Eh
Dispersion correction	-0.023554509	Eh

Report data

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